N-(4-methoxy-2-methylphenyl)-3-{1-[2-(phenylsulfanyl)acetyl]piperidin-3-yl}propanamide

• ChemBase编号: 425364
• 分子式: C24H30N2O3S
• 平均质量: 426.5716
• 单一同位素质量: 426.19771383
• SMILES: N1(C(=O)CSc2ccccc2)CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)CSc1ccccc1
• InChI: InChI=1S/C24H30N2O3S/c1-18-15-20(29-2)11-12-22(18)25-23(27)13-10-19-7-6-14-26(16-19)24(28)17-30-21-8-4-3-5-9-21/h3-5,8-9,11-12,15,19H,6-7,10,13-14,16-17H2,1-2H3,(H,25,27)
• InChIKey: ZOXBEXQBBYYHKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-3-{1-[2-(phenylsulfanyl)acetyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-3-{1-[2-(phenylsulfanyl)acetyl]piperidin-3-yl}propanamide
• 别名: N-(4-methoxy-2-methylphenyl)-3-{1-[(phenylthio)acetyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.988124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9828084
• LogD (pH = 7.4): 3.9828084
• Log P: 3.9828084
• 摩尔折射率: 123.9274 cm^3
• 极化性: 47.341675 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.51
• LOG S: -5.63
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7